ACCESSION: MSBNK-Athens_Univ-AU152605
RECORD_TITLE: Paroxetine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1526

CH$NAME: Paroxetine
CH$NAME: 3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀FNO₃
CH$EXACT_MASS: 329.1427217
CH$SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1
CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
CH$LINK: CAS 827-88-3
CH$LINK: CHEBI 94410
CH$LINK: PUBCHEM CID:4691
CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4529

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.571 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 237.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 330.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000j-0900000000-7e43804ff3cd14686286
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.044 C7H6F+ 1 109.0448 -7.8
  115.0535 C9H7+ 2 115.0542 -6.01
  119.0497 C8H7O+ 2 119.0491 4.65
  121.0269 C7H5O2+ 2 121.0284 -12.7
  121.0442 C8H6F+ 1 121.0448 -5.35
  123.043 C7H7O2+ 2 123.0441 -8.22
  123.0593 C8H8F+ 1 123.0605 -9.41
  124.0625 C7[13]CH8F+ 1 124.0644 -14.86
  127.0517 C10H7+ 1 127.0542 -19.63
  128.0606 C10H8+ 2 128.0621 -11.01
  129.069 C9[13]CH8+ 1 129.066 23.37
  130.0654 C9H8N+ 3 130.0651 1.85
  133.0438 C9H6F+ 1 133.0448 -7.2
  134.0504 C9H7F+ 1 134.0526 -16.71
  135.0594 C9H8F+ 1 135.0605 -7.99
  137.0214 C7H5O3+ 1 137.0233 -13.97
  138.0302 C7H6O3+ 1 138.0311 -7.05
  139.0376 C7H7O3+ 1 139.039 -9.8
  141.0704 C11H9+ 2 141.0699 3.61
  143.0848 C11H11+ 2 143.0855 -4.88
  145.0631 C10H9O+ 2 145.0648 -12
  146.0513 C10H7F+ 1 146.0526 -8.93
  147.0591 C10H8F+ 1 147.0605 -9.03
  148.0666 C10H9F+ 1 148.0683 -11.33
  149.0741 C10H10F+ 1 149.0761 -13.3
  150.0699 C9H9FN+ 3 150.0714 -9.65
  151.0379 C8H7O3+ 1 151.039 -7.3
  151.0754 C8[13]CH9FN+ 1 151.0753 0.96
  152.0417 C7[13]CH7O3+ 1 152.0429 -8.04
  155.0592 C7H9NO3+ 1 155.0577 9.66
  159.0589 C11H8F+ 1 159.0605 -9.69
  160.0667 C11H9F+ 1 160.0683 -9.81
  161.0744 C11H10F+ 1 161.0761 -10.41
  162.0775 C10[13]CH10F+ 1 162.08 -15.41
  163.0904 C11H12F+ 1 163.0918 -8.14
  164.0883 C10H11FN+ 2 164.087 7.77
  173.0509 C7H8FNO3+ 2 173.0483 14.96
  175.0395 C10H7O3+ 3 175.039 3.01
  175.0915 C12H12F+ 1 175.0918 -1.29
  178.1014 C11H14O2+ 3 178.0988 14.62
  179.1033 C10[13]CH14O2+ 1 179.1027 2.94
  190.1027 C12H13FN+ 3 190.1027 0.4
  192.1174 C12H15FN+ 3 192.1183 -4.86
  193.1215 C11[13]CH15FN+ 1 193.1222 -3.42
  231.1469 C15H18FN+ 1 231.1418 22.31
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  109.044 1004 22
  115.0535 4016 90
  119.0497 332 7
  121.0269 648 14
  121.0442 2132 47
  123.043 1268 28
  123.0593 11772 264
  124.0625 1212 27
  127.0517 360 8
  128.0606 2372 53
  129.069 480 10
  130.0654 440 9
  133.0438 9688 217
  134.0504 3476 78
  135.0594 44424 999
  137.0214 832 18
  138.0302 484 10
  139.0376 548 12
  141.0704 532 11
  143.0848 1376 30
  145.0631 492 11
  146.0513 7988 179
  147.0591 8872 199
  148.0666 8116 182
  149.0741 3296 74
  150.0699 3844 86
  151.0379 10232 230
  151.0754 580 13
  152.0417 852 19
  155.0592 984 22
  159.0589 668 15
  160.0667 736 16
  161.0744 8628 194
  162.0775 888 19
  163.0904 9640 216
  164.0883 2436 54
  173.0509 384 8
  175.0395 1024 23
  175.0915 424 9
  178.1014 1996 44
  179.1033 308 6
  190.1027 328 7
  192.1174 8080 181
  193.1215 1164 26
  231.1469 700 15
//